N-(2H-1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine

• ChemBase ID: 248151
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: c12c(OCO1)ccc(c2)CNC1C(C(CCC1)C)C
• Canonical SMILES: CC1CCCC(C1C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H23NO2/c1-11-4-3-5-14(12(11)2)17-9-13-6-7-15-16(8-13)19-10-18-15/h6-8,11-12,14,17H,3-5,9-10H2,1-2H3
• InChIKey: HLJWXVNLMPURGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-(2,3-dimethylcyclohexyl)amine

Database IDs

• MDL Number: MFCD04507642
• PubChem SID: 164304061
• PubChem CID: 4962078

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38523412
• LogD (pH = 7.4): 1.0593842
• Log P: 3.6060905
• Molar Refractivity: 75.1073 cm^3
• Polarizability: 30.163048 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.144

Product Information

• Purity: 95%